4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanamide

• ChemBase编号: 515776
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CCC(=O)N)C2
• Canonical SMILES: NC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O4S/c21-17(25)5-6-18(26)23-7-8-27-19-13(11-23)9-12(10-15(19)24)20-22-14-3-1-2-4-16(14)28-20/h1-4,9-10,24H,5-8,11H2,(H2,21,25)
• InChIKey: NQMUNLVILORKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanamide
• IUPAC传统名: 4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutanamide
• 别名: 4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.310693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.69148
• LogD (pH = 7.4): 1.6864266
• Log P: 1.6916918
• 摩尔折射率: 114.2348 cm^3
• 极化性: 41.75895 Å^3
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.64
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 4